(1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 199311
• Molecular Formular: C26H33NO2
• Molecular Mass: 391.54572
• Monoisotopic Mass: 391.2511293
• SMILES: [C@@H]1([C@H]2[C@](CCN1C/C=C/c1ccccc1)(O)CCCC2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(C/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C26H33NO2/c1-2-29-24-16-7-6-14-22(24)25-23-15-8-9-17-26(23,28)18-20-27(25)19-10-13-21-11-4-3-5-12-21/h3-7,10-14,16,23,25,28H,2,8-9,15,17-20H2,1H3/b13-10+/t23-,25-,26-/m0/s1
• InChIKey: YHYQZSVKBBWONV-LQDGZISQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255221
• PubChem CID: 7086864

CALCULATED PROPERTIES

• Acid pKa: 14.451185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1213992
• LogD (pH = 7.4): 3.8481712
• Log P: 5.08926
• Molar Refractivity: 120.5156 cm^3
• Polarizability: 46.950676 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds